[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methyl 2,2,2-trifluoroacetate

C20H17F3N4O2 — CID 118159568

IUPAC[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methyl 2,2,2-trifluoroacetate
SMILESCc1cc2c(ccc3nnc(C)n32)n1Cc1cccc(COC(=O)C(F)(F)F)c1
InChIInChI=1S/C20H17F3N4O2/c1-12-8-17-16(6-7-18-25-24-13(2)27(17)18)26(12)10-14-4-3-5-15(9-14)11-29-19(28)20(21,22)23/h3-9H,10-11H2,1-2H3
InChIKeyWTSARLPOMLVNQP-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.95
Rot. Bonds4

About [3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methyl 2,2,2-trifluoroacetate

[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methyl 2,2,2-trifluoroacetate (PubChem CID 118159568) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is [3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methyl 2,2,2-trifluoroacetate
PubChem CID118159568
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methyl 2,2,2-trifluoroacetate
SMILESCc1cc2c(ccc3nnc(C)n32)n1Cc1cccc(COC(=O)C(F)(F)F)c1
InChIInChI=1S/C20H17F3N4O2/c1-12-8-17-16(6-7-18-25-24-13(2)27(17)18)26(12)10-14-4-3-5-15(9-14)11-29-19(28)20(21,22)23/h3-9H,10-11H2,1-2H3
InChIKeyWTSARLPOMLVNQP-UHFFFAOYSA-N
XLogP3.95
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methyl 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methyl 2,2,2-trifluoroacetate (CID 118159568) is [3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methyl 2,2,2-trifluoroacetate is Cc1cc2c(ccc3nnc(C)n32)n1Cc1cccc(COC(=O)C(F)(F)F)c1.
What is the InChIKey of [3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methyl 2,2,2-trifluoroacetate?
The InChIKey is WTSARLPOMLVNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-12-8-17-16(6-7-18-25-24-13(2)27(17)18)26(12)10-14-4-3-5-15(9-14)11-29-19(28)20(21,22)23/h3-9H,10-11H2,1-2H3.
What are the key properties of [3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methyl 2,2,2-trifluoroacetate?
[3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 402.38 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 118159568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).